4-[1-[2-[[4-[[5-(2,6-dioxoheptan-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methoxy]phenyl]methylamino]ethyl]triazol-4-yl]-N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1-hydroxy-3-oxo-1H-isoindol-4-yl]butanamide

C49H57N7O11S2 — CID 167117596

About 4-[1-[2-[[4-[[5-(2,6-dioxoheptan-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methoxy]phenyl]methylamino]ethyl]triazol-4-yl]-N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1-hydroxy-3-oxo-1H-isoindol-4-yl]butanamide

4-[1-[2-[[4-[[5-(2,6-dioxoheptan-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methoxy]phenyl]methylamino]ethyl]triazol-4-yl]-N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1-hydroxy-3-oxo-1H-isoindol-4-yl]butanamide (PubChem CID 167117596) has the molecular formula C49H57N7O11S2 and a molecular weight of 984.17 g/mol. Its IUPAC name is 4-[1-[2-[[4-[[5-(2,6-dioxoheptan-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methoxy]phenyl]methylamino]ethyl]triazol-4-yl]-N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1-hydroxy-3-oxo-1H-isoindol-4-yl]butanamide.

Molecular Properties

• Compound Name: 4-[1-[2-[[4-[[5-(2,6-dioxoheptan-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methoxy]phenyl]methylamino]ethyl]triazol-4-yl]-N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1-hydroxy-3-oxo-1H-isoindol-4-yl]butanamide
• PubChem CID: 167117596
• Molecular Formula: C49H57N7O11S2
• Molecular Weight: 984.17 g/mol
• Exact Mass: 983.36
• IUPAC Name: 4-[1-[2-[[4-[[5-(2,6-dioxoheptan-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methoxy]phenyl]methylamino]ethyl]triazol-4-yl]-N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1-hydroxy-3-oxo-1H-isoindol-4-yl]butanamide
• SMILES: CCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3c(NC(=O)CCCc4cn(CCNCc5ccc(OCc6scc7c6CN(C(CCC(C)=O)C(C)=O)C7=O)cc5)nn4)cccc3C2O)ccc1OC
• InChI: InChI=1S/C49H57N7O11S2/c1-6-66-43-23-33(16-20-42(43)65-4)41(29-69(5,63)64)56-48(61)36-10-8-11-39(46(36)49(56)62)51-45(59)12-7-9-34-25-54(53-52-34)22-21-50-24-32-14-17-35(18-15-32)67-27-44-37-26-55(47(60)38(37)28-68-44)40(31(3)58)19-13-30(2)57/h8,10-11,14-18,20,23,25,28,40-41,48,50,61H,6-7,9,12-13,19,21-22,24,26-27,29H2,1-5H3,(H,51,59)/t40?,41-,48?/m1/s1
• InChIKey: HRPCJTUUIHMBOI-RMNJJDRVSA-N
• XLogP: 5.59
• TPSA: 228.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 25
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	984.17
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-[[4-[[5-(2,6-dioxoheptan-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methoxy]phenyl]methylamino]ethyl]triazol-4-yl]-N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1-hydroxy-3-oxo-1H-isoindol-4-yl]butanamide?

The IUPAC name of 4-[1-[2-[[4-[[5-(2,6-dioxoheptan-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methoxy]phenyl]methylamino]ethyl]triazol-4-yl]-N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1-hydroxy-3-oxo-1H-isoindol-4-yl]butanamide (CID 167117596) is 4-[1-[2-[[4-[[5-(2,6-dioxoheptan-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methoxy]phenyl]methylamino]ethyl]triazol-4-yl]-N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1-hydroxy-3-oxo-1H-isoindol-4-yl]butanamide.

What is the SMILES notation for 4-[1-[2-[[4-[[5-(2,6-dioxoheptan-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methoxy]phenyl]methylamino]ethyl]triazol-4-yl]-N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1-hydroxy-3-oxo-1H-isoindol-4-yl]butanamide?

The canonical SMILES for 4-[1-[2-[[4-[[5-(2,6-dioxoheptan-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methoxy]phenyl]methylamino]ethyl]triazol-4-yl]-N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1-hydroxy-3-oxo-1H-isoindol-4-yl]butanamide is CCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3c(NC(=O)CCCc4cn(CCNCc5ccc(OCc6scc7c6CN(C(CCC(C)=O)C(C)=O)C7=O)cc5)nn4)cccc3C2O)ccc1OC.

What is the InChIKey of 4-[1-[2-[[4-[[5-(2,6-dioxoheptan-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methoxy]phenyl]methylamino]ethyl]triazol-4-yl]-N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1-hydroxy-3-oxo-1H-isoindol-4-yl]butanamide?

The InChIKey is HRPCJTUUIHMBOI-RMNJJDRVSA-N. The full InChI is InChI=1S/C49H57N7O11S2/c1-6-66-43-23-33(16-20-42(43)65-4)41(29-69(5,63)64)56-48(61)36-10-8-11-39(46(36)49(56)62)51-45(59)12-7-9-34-25-54(53-52-34)22-21-50-24-32-14-17-35(18-15-32)67-27-44-37-26-55(47(60)38(37)28-68-44)40(31(3)58)19-13-30(2)57/h8,10-11,14-18,20,23,25,28,40-41,48,50,61H,6-7,9,12-13,19,21-22,24,26-27,29H2,1-5H3,(H,51,59)/t40?,41-,48?/m1/s1.

What are the key properties of 4-[1-[2-[[4-[[5-(2,6-dioxoheptan-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methoxy]phenyl]methylamino]ethyl]triazol-4-yl]-N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1-hydroxy-3-oxo-1H-isoindol-4-yl]butanamide?

4-[1-[2-[[4-[[5-(2,6-dioxoheptan-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methoxy]phenyl]methylamino]ethyl]triazol-4-yl]-N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1-hydroxy-3-oxo-1H-isoindol-4-yl]butanamide has a molecular weight of 984.17 g/mol, XLogP of 5.59, 25 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[2-[[4-[[5-(2,6-dioxoheptan-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methoxy]phenyl]methylamino]ethyl]triazol-4-yl]-N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1-hydroxy-3-oxo-1H-isoindol-4-yl]butanamide is sourced from PubChem (CID 167117596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).